MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02717541

Type: Neutral
Formula: C₁₄H₁₂Br₂O

SMILES:

Brc1cc(cc(Br)c1OCc1ccccc1)C

InChI:

InChI=1/C14H12Br2O/c1-10-7-12(15)14(13(16)8-10)17-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4655 kcal/mol

Physical Properties
Molecular Weight: 356.057 g/mol	logS: -5.85786	SlogP: 5.36542	Reactive groups: 0

Topological Properties
Globularity: 0.0181995	Sterimol/B1: 2.62716	Sterimol/B2: 2.70093	Sterimol/B3: 5.00567
Sterimol/B4: 5.00767	Sterimol/L: 15.0409

Surface and Volume Properties
Accessible surface: 487.695	Positive charged surface: 201.712	Negative charged surface: 285.983	Volume: 268.25
Hydrophobic surface: 477.475	Hydrophilic surface: 10.22

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.